Materials id 31360 / K2Ta3Cl9 / C2/m (12)

Phonon band structure

../../_images/mp-31360-band.png

Phonon DOS

../../_images/mp-31360-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31360-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    10.0684316900000006,     0.0000000000000000,    -0.0179309100000000 ] # a
- [     0.0000000000000000,    16.6159691500000015,     0.0000000000000000 ] # b
- [    -4.0720888200000003,     0.0000000000000000,     8.6400475399999994 ] # c
points:
- symbol: Cl # 1
  coordinates: [  0.5000000000000000,  0.7065594600000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 2
  coordinates: [  0.3028673000000000,  0.8043186500000000,  0.8231445200000000 ]
  mass: 35.453000
- symbol: Cl # 3
  coordinates: [  0.3028673000000000,  0.1956813500000000,  0.8231445200000000 ]
  mass: 35.453000
- symbol: Cl # 4
  coordinates: [  0.6971327000000000,  0.1956813500000000,  0.1768554800000000 ]
  mass: 35.453000
- symbol: Cl # 5
  coordinates: [  0.2717325500000000,  0.0000000000000000,  0.2181366800000000 ]
  mass: 35.453000
- symbol: Cl # 6
  coordinates: [  0.7282674500000000,  0.0000000000000000,  0.7818633200000000 ]
  mass: 35.453000
- symbol: Cl # 7
  coordinates: [  0.6989735800000000,  0.1040388500000000,  0.4820509600000000 ]
  mass: 35.453000
- symbol: Cl # 8
  coordinates: [  0.3010264200000000,  0.1040388500000000,  0.5179490400000000 ]
  mass: 35.453000
- symbol: Cl # 9
  coordinates: [  0.3010264200000000,  0.8959611500000000,  0.5179490400000000 ]
  mass: 35.453000
- symbol: Cl # 10
  coordinates: [  0.6989735800000000,  0.8959611500000000,  0.4820509600000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.3189360100000000,  0.0000000000000000,  0.8351881900000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.4841686300000000,  0.3969373600000000,  0.1833348800000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.4841686300000000,  0.6030626400000000,  0.1833348800000000 ]
  mass: 35.453000
- symbol: Cl # 14
  coordinates: [  0.5158313700000000,  0.6030626400000000,  0.8166651200000000 ]
  mass: 35.453000
- symbol: Cl # 15
  coordinates: [  0.5158313700000000,  0.3969373600000000,  0.8166651200000000 ]
  mass: 35.453000
- symbol: Cl # 16
  coordinates: [  0.5000000000000000,  0.2934405400000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 17
  coordinates: [  0.6810639900000000,  0.0000000000000000,  0.1648118100000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.6971327000000000,  0.8043186500000000,  0.1768554800000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.0000000000000000,  0.2065594600000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.8028673000000000,  0.3043186500000000,  0.8231445200000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.8028673000000000,  0.6956813500000000,  0.8231445200000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.1971327000000000,  0.6956813500000000,  0.1768554800000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.7717325500000000,  0.5000000000000000,  0.2181366800000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.2282674500000000,  0.5000000000000000,  0.7818633200000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.1989735800000000,  0.6040388500000000,  0.4820509600000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.8010264200000000,  0.6040388500000000,  0.5179490400000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.8010264200000000,  0.3959611500000000,  0.5179490400000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.1989735800000000,  0.3959611500000000,  0.4820509600000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.8189360100000000,  0.5000000000000000,  0.8351881900000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.9841686300000000,  0.8969373600000000,  0.1833348800000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.9841686300000000,  0.1030626400000000,  0.1833348800000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.0158313700000000,  0.1030626400000000,  0.8166651200000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.0158313700000000,  0.8969373600000000,  0.8166651200000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.0000000000000000,  0.7934405400000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.1810639900000000,  0.5000000000000000,  0.1648118100000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.1971327000000000,  0.3043186500000000,  0.1768554800000000 ]
  mass: 35.453000
- symbol: K  # 37
  coordinates: [  0.6073322500000000,  0.1607213600000000,  0.8239280200000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.3926677500000000,  0.1607213600000000,  0.1760719800000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.3926677500000000,  0.8392786400000000,  0.1760719800000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.6073322500000000,  0.8392786400000000,  0.8239280200000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.1073322500000000,  0.6607213600000000,  0.8239280200000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.8926677500000000,  0.6607213600000000,  0.1760719800000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.8926677500000000,  0.3392786400000000,  0.1760719800000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.1073322500000000,  0.3392786400000000,  0.8239280200000000 ]
  mass: 39.098300
- symbol: Ta # 45
  coordinates: [  0.8797655500000000,  0.0000000000000000,  0.6258588500000000 ]
  mass: 180.947880
- symbol: Ta # 46
  coordinates: [  0.1202344500000000,  0.0000000000000000,  0.3741411500000000 ]
  mass: 180.947880
- symbol: Ta # 47
  coordinates: [  0.8671443100000000,  0.9136539500000000,  0.3589788200000000 ]
  mass: 180.947880
- symbol: Ta # 48
  coordinates: [  0.1328556900000000,  0.9136539500000000,  0.6410211800000000 ]
  mass: 180.947880
- symbol: Ta # 49
  coordinates: [  0.1328556900000000,  0.0863460500000000,  0.6410211800000000 ]
  mass: 180.947880
- symbol: Ta # 50
  coordinates: [  0.8671443100000000,  0.0863460500000000,  0.3589788200000000 ]
  mass: 180.947880
- symbol: Ta # 51
  coordinates: [  0.3797655500000000,  0.5000000000000000,  0.6258588500000000 ]
  mass: 180.947880
- symbol: Ta # 52
  coordinates: [  0.6202344500000000,  0.5000000000000000,  0.3741411500000000 ]
  mass: 180.947880
- symbol: Ta # 53
  coordinates: [  0.3671443100000000,  0.4136539500000000,  0.3589788200000000 ]
  mass: 180.947880
- symbol: Ta # 54
  coordinates: [  0.6328556900000000,  0.4136539500000000,  0.6410211800000000 ]
  mass: 180.947880
- symbol: Ta # 55
  coordinates: [  0.6328556900000000,  0.5863460500000000,  0.6410211800000000 ]
  mass: 180.947880
- symbol: Ta # 56
  coordinates: [  0.3671443100000000,  0.5863460500000000,  0.3589788200000000 ]
  mass: 180.947880
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license